2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene

C16H11F3OS2 — CID 154716120

IUPAC2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2SC(F)(F)F)cc1
InChIInChI=1S/C16H11F3OS2/c1-20-11-8-6-10(7-9-11)14-15(22-16(17,18)19)12-4-2-3-5-13(12)21-14/h2-9H,1H3
InChIKeyFLRRXGBHUZHTNY-UHFFFAOYSA-N
MW340.39 g/mol
LogP6.19
Rot. Bonds3

About 2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene

2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene (PubChem CID 154716120) has the molecular formula C16H11F3OS2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene
PubChem CID154716120
Molecular FormulaC16H11F3OS2
Molecular Weight340.39 g/mol
Exact Mass340.02
IUPAC Name2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2SC(F)(F)F)cc1
InChIInChI=1S/C16H11F3OS2/c1-20-11-8-6-10(7-9-11)14-15(22-16(17,18)19)12-4-2-3-5-13(12)21-14/h2-9H,1H3
InChIKeyFLRRXGBHUZHTNY-UHFFFAOYSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.39
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene?
The IUPAC name of 2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene (CID 154716120) is 2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene is COc1ccc(-c2sc3ccccc3c2SC(F)(F)F)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene?
The InChIKey is FLRRXGBHUZHTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3OS2/c1-20-11-8-6-10(7-9-11)14-15(22-16(17,18)19)12-4-2-3-5-13(12)21-14/h2-9H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene?
2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene has a molecular weight of 340.39 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(trifluoromethylsulfanyl)-1-benzothiophene is sourced from PubChem (CID 154716120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).